2-[2-(1H-imidazol-4-yl)ethyl]-8-(pyridine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 583811
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2ncccc2)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1)c1ccccn1
• InChI: InChI=1S/C20H25N5O2/c26-18-5-8-20(13-24(18)11-6-16-12-21-15-23-16)7-3-10-25(14-20)19(27)17-4-1-2-9-22-17/h1-2,4,9,12,15H,3,5-8,10-11,13-14H2,(H,21,23)
• InChIKey: XISCSHHWHJGVPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(pyridine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(pyridine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(2-pyridinylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38468164
• LogD (pH = 7.4): 0.3523486
• Log P: 0.40435466
• 摩尔折射率: 101.1536 cm^3
• 极化性: 38.70378 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.92
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4